Structure of PDB 6vp0 Chain C Binding Site BS01

Receptor Information
>6vp0 Chain C (length=404) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WELRCHRLQDSLFSSDSGFSNYRGILNWCVVMLILSNARLFLENLIKYGI
LVDPIQVVSLFLKDPYSWPAPCLVIAANVFAVAAFQVEKRLAVGALTEQA
GLLLHVANLATILCFPAAVVLLVESITPVGSLLALMAHTILFLKLFSYRD
VNSWCRRARAKHTVSYPDNLTYRDLYYFLFAPTLCYELNFPRSPRIRKRF
LLRRILEMLFFTQLQVGLIQQWMVPTIQNSMKPFKDMDYSRIIERLLKLA
VPNHLIWLIFFYWLFHSCLNAVAELMQFGDREFYRDWWNSESVTYFWQNW
NIPVHKWCIRHFYKPMLRRGSSKWMARTGVFLASAFFHEYLVSVPLRMFR
LWAFTGMMAQIPLAWFVGRFFQGNYGNAAVWLSLIIGQPIAVLMYVHDYY
VLNY
Ligand information
Ligand IDP5S
InChIInChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1
InChIKeyTZCPCKNHXULUIY-RGULYWFUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
ACDLabs 12.01O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC
FormulaC42 H82 N O10 P
NameO-[(R)-{[(2R)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine;
phosphatidyl serine
ChEMBLCHEMBL4297669
DrugBankDB00144
ZINCZINC000085588270
PDB chain6vp0 Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vp0 Structure and mechanism of human diacylglycerol O-acyltransferase 1.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		M314 Y316 W429 T432 I463
Binding residue
(residue number reindexed from 1)		M237 Y239 W352 T355 I386
Annotation score2
Enzymatic activity
Enzyme Commision number 2.3.1.20: diacylglycerol O-acyltransferase.
2.3.1.76: retinol O-fatty-acyltransferase.
Gene Ontology
Molecular Function
GO:0003846 2-acylglycerol O-acyltransferase activity
GO:0004144 diacylglycerol O-acyltransferase activity
GO:0005515 protein binding
GO:0008374 O-acyltransferase activity
GO:0016746 acyltransferase activity
GO:0042802 identical protein binding
GO:0050252 retinol O-fatty-acyltransferase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006640 monoacylglycerol biosynthetic process
GO:0006641 triglyceride metabolic process
GO:0019432 triglyceride biosynthetic process
GO:0019915 lipid storage
GO:0034379 very-low-density lipoprotein particle assembly
GO:0035336 long-chain fatty-acyl-CoA metabolic process
GO:0042572 retinol metabolic process
GO:0046339 diacylglycerol metabolic process
GO:0046486 glycerolipid metabolic process
GO:0055089 fatty acid homeostasis
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0035579 specific granule membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6vp0, PDBe:6vp0, PDBj:6vp0
PDBsum6vp0
PubMed32433610
UniProtO75907|DGAT1_HUMAN Diacylglycerol O-acyltransferase 1 (Gene Name=DGAT1)

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